LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -37.3934 0) to (26.4391 37.3934 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9189 4.78251 4.03192 Created 346 atoms create_atoms CPU = 0.000370026 secs 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9189 4.78251 4.03192 Created 346 atoms create_atoms CPU = 0.000222921 secs 346 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQBx2mU/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQBx2mU/AlSiMgCuFe.meam with DATE: 2012-06-29 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 684 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 22 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2785.1336 0 -2785.1336 70303.588 22 0 -2917.5826 0 -2917.5826 -2981.9223 Loop time of 0.520476 on 1 procs for 22 steps with 684 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2785.13358765 -2917.58039465 -2917.58258096 Force two-norm initial, final = 366.262 0.1759 Force max component initial, final = 127.384 0.0439827 Final line search alpha, max atom move = 1 0.0439827 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007458 | | | 0.14 Nlocal: 684 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4890 ave 4890 max 4890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45872 ave 45872 max 45872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91744 ave 91744 max 91744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91744 Ave neighs/atom = 134.129 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2917.5826 0 -2917.5826 -2981.9223 7972.2829 26 0 -2917.6341 0 -2917.6341 92.758623 7957.6969 Loop time of 0.096417 on 1 procs for 4 steps with 684 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2917.58258096 -2917.63408623 -2917.63410137 Force two-norm initial, final = 37.6188 0.235683 Force max component initial, final = 37.5645 0.0596211 Final line search alpha, max atom move = 0.0016367 9.75819e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095554 | 0.095554 | 0.095554 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006547 | | | 0.68 Nlocal: 684 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4902 ave 4902 max 4902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43930 ave 43930 max 43930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87860 ave 87860 max 87860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87860 Ave neighs/atom = 128.45 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 22 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2917.6341 0 -2917.6341 92.758623 Loop time of 9.53674e-07 on 1 procs for 0 steps with 684 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 684 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4902 ave 4902 max 4902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44058 ave 44058 max 44058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88116 ave 88116 max 88116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88116 Ave neighs/atom = 128.825 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2917.6341 -2917.6341 26.461743 74.786702 4.0210971 92.758623 92.758623 -12.014215 299.17675 -8.8866705 2.307405 373.05555 Loop time of 1.19209e-06 on 1 procs for 0 steps with 684 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 684 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4902 ave 4902 max 4902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44058 ave 44058 max 44058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88116 ave 88116 max 88116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88116 Ave neighs/atom = 128.825 Neighbor list builds = 0 Dangerous builds = 0 684 -2917.63410136581 eV 2.30740500130398 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00